5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 779938
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H20N2O3/c1-12-5-4-6-13(2)17(12)23-15-10-20(11-15)18(22)14-7-8-16(21)19(3)9-14/h4-9,15H,10-11H2,1-3H3
• InChIKey: AZMJHJCJHKTEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8751352
• LogD (pH = 7.4): 1.8751359
• Log P: 1.8751359
• 摩尔折射率: 88.8926 cm^3
• 极化性: 33.432354 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.4
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3